error generating neighborlist(files)

[kalla...@gmail.com]

files are attached here

[Denis Andrienko]

Hi,

It would help if you provide std output of ctp_map and ctp_run with neighborlist.

Thank you,

Denis

On Wednesday, September 15, 2021 at 6:44:25 AM UTC+2 kalla...@gmail.com wrote:

files are attached here

[kalla...@gmail.com]

ctp_map gives:

Reading file state2.sql: Found 0 frames stored in database.
WARNING: Atom 01C in mol. UNL appears to have element type 0, but QM partner (ID 1) has element type C
WARNING: Atom 02C in mol. UNL appears to have element type 0, but QM partner (ID 2) has element type C
WARNING: Atom 03C in mol. UNL appears to have element type 0, but QM partner (ID 3) has element type C

...

WARNING: Atom 60H in mol. UNL appears to have element type 6, but QM partner (ID 60) has element type H
WARNING: Atom 10N in mol. UNL appears to have element type 1, but QM partner (ID 10) has element type N
WARNING: Atom 20N in mol. UNL appears to have element type 2, but QM partner (ID 20) has element type N

Saving MD+QM topology ID 0 (step = 0, time = 0) to state2.sql
... Molecules, types, segments, fragments, atoms.

ctp_run gives:

Initializing calculators
... neighborlist

I dont think element type is the problem, since I cant produce neighborlist with another input in Materials Library too.

2021년 9월 15일 수요일 오후 4시 36분 48초 UTC+9에 Denis Andrienko님이 작성: